1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone

C19H22F6N2O — CID 3234789

IUPAC1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
SMILESCC(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C19H22F6N2O/c1-13(28)27-5-2-3-17(12-27)4-6-26(11-17)10-14-7-15(18(20,21)22)9-16(8-14)19(23,24)25/h7-9H,2-6,10-12H2,1H3/t17-/m0/s1
InChIKeyBYOKIOUNMIAZRD-KRWDZBQOSA-N
MW408.39 g/mol
LogP4.56
Rot. Bonds2

About 1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone

1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone (PubChem CID 3234789) has the molecular formula C19H22F6N2O and a molecular weight of 408.39 g/mol. Its IUPAC name is 1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
PubChem CID3234789
Molecular FormulaC19H22F6N2O
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC Name1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
SMILESCC(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C19H22F6N2O/c1-13(28)27-5-2-3-17(12-27)4-6-26(11-17)10-14-7-15(18(20,21)22)9-16(8-14)19(23,24)25/h7-9H,2-6,10-12H2,1H3/t17-/m0/s1
InChIKeyBYOKIOUNMIAZRD-KRWDZBQOSA-N
XLogP4.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone?
The IUPAC name of 1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone (CID 3234789) is 1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone.
What is the SMILES notation for 1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone?
The canonical SMILES for 1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone is CC(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of 1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone?
The InChIKey is BYOKIOUNMIAZRD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22F6N2O/c1-13(28)27-5-2-3-17(12-27)4-6-26(11-17)10-14-7-15(18(20,21)22)9-16(8-14)19(23,24)25/h7-9H,2-6,10-12H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone?
1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone has a molecular weight of 408.39 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone is sourced from PubChem (CID 3234789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).